(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-(2,3,4-trihydroxyphenyl)methanone

C13H12O6 — CID 129260232

IUPAC(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-(2,3,4-trihydroxyphenyl)methanone
SMILESO=C(c1ccc(O)c(O)c1O)C1C=CC(O)=C(O)C1
InChIInChI=1S/C13H12O6/c14-8-3-1-6(5-10(8)16)11(17)7-2-4-9(15)13(19)12(7)18/h1-4,6,14-16,18-19H,5H2
InChIKeyQFODMABQLUZMRY-UHFFFAOYSA-N
MW264.23 g/mol
LogP1.89
Rot. Bonds2

About (4,5-dihydroxycyclohexa-2,4-dien-1-yl)-(2,3,4-trihydroxyphenyl)methanone

(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-(2,3,4-trihydroxyphenyl)methanone (PubChem CID 129260232) has the molecular formula C13H12O6 and a molecular weight of 264.23 g/mol. Its IUPAC name is (4,5-dihydroxycyclohexa-2,4-dien-1-yl)-(2,3,4-trihydroxyphenyl)methanone.

Molecular Properties

Compound Name(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-(2,3,4-trihydroxyphenyl)methanone
PubChem CID129260232
Molecular FormulaC13H12O6
Molecular Weight264.23 g/mol
Exact Mass264.06
IUPAC Name(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-(2,3,4-trihydroxyphenyl)methanone
SMILESO=C(c1ccc(O)c(O)c1O)C1C=CC(O)=C(O)C1
InChIInChI=1S/C13H12O6/c14-8-3-1-6(5-10(8)16)11(17)7-2-4-9(15)13(19)12(7)18/h1-4,6,14-16,18-19H,5H2
InChIKeyQFODMABQLUZMRY-UHFFFAOYSA-N
XLogP1.89
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.23
LogP ≤ 51.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4,5-dihydroxycyclohexa-2,4-dien-1-yl)-(2,3,4-trihydroxyphenyl)methanone?
The IUPAC name of (4,5-dihydroxycyclohexa-2,4-dien-1-yl)-(2,3,4-trihydroxyphenyl)methanone (CID 129260232) is (4,5-dihydroxycyclohexa-2,4-dien-1-yl)-(2,3,4-trihydroxyphenyl)methanone.
What is the SMILES notation for (4,5-dihydroxycyclohexa-2,4-dien-1-yl)-(2,3,4-trihydroxyphenyl)methanone?
The canonical SMILES for (4,5-dihydroxycyclohexa-2,4-dien-1-yl)-(2,3,4-trihydroxyphenyl)methanone is O=C(c1ccc(O)c(O)c1O)C1C=CC(O)=C(O)C1.
What is the InChIKey of (4,5-dihydroxycyclohexa-2,4-dien-1-yl)-(2,3,4-trihydroxyphenyl)methanone?
The InChIKey is QFODMABQLUZMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O6/c14-8-3-1-6(5-10(8)16)11(17)7-2-4-9(15)13(19)12(7)18/h1-4,6,14-16,18-19H,5H2.
What are the key properties of (4,5-dihydroxycyclohexa-2,4-dien-1-yl)-(2,3,4-trihydroxyphenyl)methanone?
(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-(2,3,4-trihydroxyphenyl)methanone has a molecular weight of 264.23 g/mol, XLogP of 1.89, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dihydroxycyclohexa-2,4-dien-1-yl)-(2,3,4-trihydroxyphenyl)methanone is sourced from PubChem (CID 129260232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).